A number of electronic devices involve metal/oxide interfaces in their structure where the oxide layer plays the role of electrical insulator. As the downscaling of devices continues, the oxide thickness can spread over only a few atomic layers, making the role of interfaces prominent on its insulating properties. The prototypical Al/SiO metal/oxide interface is investigated using first principle calculations, and the effect of the interfacial atomic bonding is evidenced. It is shown that the interface bonding configuration critically dictates the mechanical and electronic properties of the interface. Oxygen atoms are found to better delimit the oxide boundaries than cations. Interfacial cation-metal bonds allow the metal potential to leak inside the oxide layer, without atomic diffusion, leading to a virtual oxide thinning.
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http://dx.doi.org/10.1063/1.4979041 | DOI Listing |
Sci Total Environ
January 2025
Department of Earth and Planetary Science, Graduate School of Science, The University of Tokyo, Bunkyo, Tokyo 113-0033, Japan; Isotope Science Center, The University of Tokyo, Bunkyo, Tokyo 113-0032, Japan. Electronic address:
The adsorption reaction on clay minerals is crucial for understanding the environmental behavior of various cations, including cesium (Cs). However, its details remain unclear because of multiple adsorption sites of the clay minerals, a significant difference between concentrations in the atomic-scale experiments and the actual environment, and difficulties of evaluating bonding states of the adsorbed cations. It is expected that systematic experiments at the atomic-scale with a wide concentration range and application of density functional theory (DFT) calculations overcome the problems and bring crucial insights to link laboratory experiment results with environmental sample analysis.
View Article and Find Full Text PDFMol Divers
January 2025
Key Laboratory for Macromolecular Science of Shaanxi Province, School of Chemistry and Chemical Engineering, Shaanxi Normal University, Xi'an, 710119, People's Republic of China.
Molecular Property Prediction (MPP) is a fundamental task in important research fields such as chemistry, materials, biology, and medicine, where traditional computational chemistry methods based on quantum mechanics often consume substantial time and computing power. In recent years, machine learning has been increasingly used in computational chemistry, in which graph neural networks have shown good performance in molecular property prediction tasks, but they have some limitations in terms of generalizability, interpretability, and certainty. In order to address the above challenges, a Multiscale Molecular Structural Neural Network (MMSNet) is proposed in this paper, which obtains rich multiscale molecular representations through the information fusion between bonded and non-bonded "message passing" structures at the atomic scale and spatial feature information "encoder-decoder" structures at the molecular scale; a multi-level attention mechanism is introduced on the basis of theoretical analysis of molecular mechanics in order to enhance the model's interpretability; the prediction results of MMSNet are used as label values and clustered in the molecular library by the K-NN (K-Nearest Neighbors) algorithm to reverse match the spatial structure of the molecules, and the certainty of the model is quantified by comparing virtual screening results across different K-values.
View Article and Find Full Text PDFChemphyschem
January 2025
Shanxi University, Institute of Molecular Science, CHINA.
Delocalized multicenter bonds play a crucial role in clusters with a planar hypercoordinate center(s), making it difficult for highly electronegative elements, especially halogen atoms, to achieve the planar hypercoordinate arrangement. Herein, we introduce a star-like cluster Br6Li5-, whose global minimum contains a planar pentacoordinate bromine (ppBr). In this cluster, the central ppBr atom coordinates with five alkali metal Li atoms, which in turn bridge an equal number of electronegative Br atoms in the periphery, leading to the formation of the binary cluster Br6Li5-.
View Article and Find Full Text PDFMolecules
January 2025
N. S. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Leninsky Prosp. 31, 119991 Moscow, Russia.
The interaction of sodium phytate hydrate CHOP·xNa·yHO (phytNa) with Cu(OAc)·HO and 1,10-phenanthroline (phen) led to the anionic tetranuclear complex [Cu(HO)(phen)(phyt)]·2Na·2NH·32HO (), the structure of the latter was determined by X-ray diffraction analysis. The phytate is completely deprotonated; six phosphate fragments (with atoms P1-P6) are characterized by different spatial arrangements relative to the cyclohexane ring (1a5e conformation), which determines two different types of coordination to the complexing agents-P1 and P3, P4, and P6 have monodentate, while P2 and P5 are bidentately bound to Cu cations. The molecular structure of the anion complex is stabilized by a set of strong intramolecular hydrogen bonds involving coordinated water molecules.
View Article and Find Full Text PDFMaterials (Basel)
January 2025
State Key Laboratory of Powder Metallurgy, Central South University, Changsha 410083, China.
To provide insight into the interface structure in Ti particle-reinforced Mg matrix composites, this study investigates the inherent Mg/Ti interface structure formed during the solidification of supercooled Mg melt on a (0001)Ti substrate using ab initio molecular dynamics (AIMD) simulations and density function theory (DFT) calculation. The resulting interface exhibits an orientation relationship of 0001Mg//0001Ti with a lattice mismatch of approximately 8%. Detailed characterizations reveal the occurrences of 0001Mg plane rotation and vacancy formation to overcome the lattice mismatch at the inherent Mg/Ti interface while allowing Mg atoms to occupy the energetically favorable hollow sites above the Ti atomic layer.
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